Simulations on the kindling mechanism of the asFP595 fluorescent protein

Bella L. Grigorenko; Alexander V. Nemukhin; Alexander P. Savitsky

doi:10.1117/12.760963

13 February 2008 Simulations on the kindling mechanism of the asFP595 fluorescent protein

Bella L. Grigorenko, Alexander V. Nemukhin, Alexander P. Savitsky

Proceedings Volume 6868, Small Animal Whole-Body Optical Imaging Based on Genetically Engineered Probes; 686805 (2008) https://doi.org/10.1117/12.760963
Event: SPIE BiOS, 2008, San Jose, California, United States

Abstract

We report the results of quantum mechanical - molecular mechanical (QM/MM) simulations aiming to elucidate the mechanism of kindling of the initially non-fluorescent protein asFP595, which is a mutated variant of the chromoprotein asCP from the sea anemone Anemonia sulcata. asFP595 becomes brightly fluorescent (kindles) with emission at 595 nm in response to intense light irradiation at 568 nm. In simulations, we use the flexible effective fragment QM/MM method with the complete active space self-consistent field (CASSCF) wavefunctions in the quantum part and the AMBER force field parameters in the molecular mechanical part. We analyze the computed scans over potential energy surfaces of the ground and excited electronic states and consider details of the working hypothesis that the trans-cis isomerization of the chromophore group inside the protein is responsible for kindling.

Citation Download Citation

Bella L. Grigorenko, Alexander V. Nemukhin, and Alexander P. Savitsky "Simulations on the kindling mechanism of the asFP595 fluorescent protein", Proc. SPIE 6868, Small Animal Whole-Body Optical Imaging Based on Genetically Engineered Probes, 686805 (13 February 2008); https://doi.org/10.1117/12.760963

ACCESS THE FULL ARTICLE

INSTITUTIONAL
Select your institution to access the SPIE Digital Library.

SELECT YOUR INSTITUTION

PERSONAL
Sign in with your SPIE account to access your personal subscriptions or to use specific features such as save to my library, sign up for alerts, save searches, etc.

PERSONAL SIGN IN

No SPIE Account? Create one

PURCHASE THIS CONTENT

SUBSCRIBE TO DIGITAL LIBRARY

50 downloads per 1-year subscription

Members: $195

Non-members: $335 ADD TO CART

25 downloads per 1 - year subscription

Members: $145

Non-members: $250 ADD TO CART

PURCHASE SINGLE ARTICLE

Includes PDF, HTML & Video, when available